In recent years, Nano technology and its application have moved to discovering chemicaltherapy drugs. Research, development for finding new targets in tumors, targeting methodsand stabilizing the nano particle in targeted cells is based on drug delivery and its crucialeffect. Examining the computational controlled drug delivery by graphene sheets has becomevery significant due to numerous side effects of this drug especially on nervous system as aresult of direct injection. In this work, adsorption of Sunitinib on Si and Al or nitrogen dopedgraphene has been studied using density functional theory. Doping Si or Al significantlyaffects the adsorption of Sunitinib over graphenes. Still, not much impact of doping Ni ongraphene is observed. Interaction energy, estimated using the super molecular approachranges from 54.97 KJ mol−1 to 63.95 KJ mol−1 in the gas phase. Furthermore, the calculateddensity of states (DOS) shows the existing of noteworthy orbital hybridization betweenSunitinib and Si or Al doped graphene during the adsorption process which is trying out tostrong interaction while there is no evidence for hybridization between the those moleculesand the pristine graphene. 11C and 1H chemical shielding correlate noticeably with thederivatives graphene. 11C, 27Al and 2H nuclear quadrupole coupling constants, CQ, andasymmetry parameter, η, reveal the remarkable effect of Sunitinib adsorption on electronicstructure of the graphene.